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ASINEX-ZINC00064947

MMsINC code: MMs00067898

Type: Tautomer
Formula: C₁₀H₁₁NS

SMILES:

s1c2c(cc1CNC)cccc2

InChI:

InChI=1/C10H11NS/c1-11-7-9-6-8-4-2-3-5-10(8)12-9/h2-6,11H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5706 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -2.77873	SlogP: 2.8871	Reactive groups: 0

Topological Properties
Globularity: 0.0363535	Sterimol/B1: 2.46428	Sterimol/B2: 3.23442	Sterimol/B3: 3.82653
Sterimol/B4: 4.03222	Sterimol/L: 12.8293

Surface and Volume Properties
Accessible surface: 386.6	Positive charged surface: 242.156	Negative charged surface: 138.986	Volume: 180.375
Hydrophobic surface: 356.934	Hydrophilic surface: 29.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00067897
ASINEX-ZINC00064947